8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid

C49H82N6O16 — CID 123840462

About 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid

8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid (PubChem CID 123840462) has the molecular formula C49H82N6O16 and a molecular weight of 1011.22 g/mol. Its IUPAC name is 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
• PubChem CID: 123840462
• Molecular Formula: C49H82N6O16
• Molecular Weight: 1011.22 g/mol
• Exact Mass: 1010.58
• IUPAC Name: 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
• SMILES: Cc1cc(O)n(CCC(=O)NCCCOCCOCCOCCCNC(=O)C(CCC(=O)O)NCC(=O)CCC(NC(=O)C2CCC(CNC(=O)CC(C)(C)CCC(C)(C)CC(=O)O)CC2)C(=O)O)c1O
• InChI: InChI=1S/C49H82N6O16/c1-33-28-41(59)55(46(33)66)21-16-39(57)50-19-6-22-69-24-26-71-27-25-70-23-7-20-51-45(65)37(14-15-42(60)61)52-32-36(56)12-13-38(47(67)68)54-44(64)35-10-8-34(9-11-35)31-53-40(58)29-48(2,3)17-18-49(4,5)30-43(62)63/h28,34-35,37-38,52,59,66H,6-27,29-32H2,1-5H3,(H,50,57)(H,51,65)(H,53,58)(H,54,64)(H,60,61)(H,62,63)(H,67,68)
• InChIKey: WQIWSFCJDDGEKF-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 330.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.22
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?

The IUPAC name of 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid (CID 123840462) is 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid.

What is the SMILES notation for 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?

The canonical SMILES for 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid is Cc1cc(O)n(CCC(=O)NCCCOCCOCCOCCCNC(=O)C(CCC(=O)O)NCC(=O)CCC(NC(=O)C2CCC(CNC(=O)CC(C)(C)CCC(C)(C)CC(=O)O)CC2)C(=O)O)c1O.

What is the InChIKey of 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?

The InChIKey is WQIWSFCJDDGEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82N6O16/c1-33-28-41(59)55(46(33)66)21-16-39(57)50-19-6-22-69-24-26-71-27-25-70-23-7-20-51-45(65)37(14-15-42(60)61)52-32-36(56)12-13-38(47(67)68)54-44(64)35-10-8-34(9-11-35)31-53-40(58)29-48(2,3)17-18-49(4,5)30-43(62)63/h28,34-35,37-38,52,59,66H,6-27,29-32H2,1-5H3,(H,50,57)(H,51,65)(H,53,58)(H,54,64)(H,60,61)(H,62,63)(H,67,68).

What are the key properties of 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?

8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid has a molecular weight of 1011.22 g/mol, XLogP of 3.02, 39 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[[1-carboxy-5-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxopentyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid is sourced from PubChem (CID 123840462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).